N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide

• ChemBase编号: 781713
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)C1CC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)C1CC1)Cc1cc2cccc(c2nc1N(C)C)C)C
• InChI: InChI=1S/C21H30N4O/c1-15-7-6-8-17-13-18(20(24(4)5)22-19(15)17)14-25(12-11-23(2)3)21(26)16-9-10-16/h6-8,13,16H,9-12,14H2,1-5H3
• InChIKey: FZQWZPRHWIVAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11934934
• LogD (pH = 7.4): 2.2081404
• Log P: 3.313555
• 摩尔折射率: 107.9948 cm^3
• 极化性: 42.13397 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.6
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5